Crystallography Open Database

Information card for entry 2002074

2002073 << 2002074 >> 2002075

Preview

Coordinates	2002074.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H21 N4 O2 S
Calculated formula	C12 H21 N4 O1.5 S
SMILES	S1CN([C@@H]([C@@H]1CCO)C)Cc1c(nc(nc1)C)N.S1CN([C@H]([C@H]1CCO)C)Cc1c(nc(nc1)C)N.O
Title of publication	Structure of tetrahydrothiamin hemihydrate
Authors of publication	Shin, W.; Shim, J. H.
Journal of publication	Acta Crystallographica Section C
Year of publication	1993
Journal volume	49
Journal issue	1
Pages of publication	111 - 113
a	9.533 ± 0.002 Å
b	23.568 ± 0.005 Å
c	13.666 ± 0.003 Å
α	90°
β	103.47 ± 0.03°
γ	90°
Cell volume	2985.9 ± 1.2 Å³
Number of distinct elements	5
Hermann-Mauguin space group symbol	P 1 21/c 1
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	Cu
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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